Information card for entry 4076963

Structure parameters

• Common name: [Cp*Ru(PMe(iPr)2)2][BAr'4] - compound no. 3
• Chemical name: bis(di-isopropylmethylphosphino)-(eta$5!-pentamethyl-cyclopentadienyl) ruthenium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C56 H61 B F24 P2 Ru
• Calculated formula: C56 H61 B F24 P2 Ru
• SMILES: [Ru]1234([P](C)(C(C)C)C(C)C)([P](C)(C(C)C)C(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Coordinatively Unsaturated Ruthenium Phosphine Half-Sandwich Complexes: Correlations to Structure and Reactivity
• Authors of publication: Aneetha, Halikhedkar; Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro; Sapunov, Valentin N.; Schmid, Roland; Kirchner, Karl; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5334
• a: 12.474 ± 0.005 Å
• b: 18.974 ± 0.008 Å
• c: 13.003 ± 0.005 Å
• α: 90°
• β: 92.68 ± 0.02°
• γ: 90°
• Cell volume: 3074 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No